4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline

C13H11ClF3N — CID 63409285

IUPAC4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline
SMILESCc1nc2c(F)cc(F)c(F)c2c(Cl)c1C(C)C
InChIInChI=1S/C13H11ClF3N/c1-5(2)9-6(3)18-13-8(16)4-7(15)12(17)10(13)11(9)14/h4-5H,1-3H3
InChIKeyPUGRDKOSBHPOGP-UHFFFAOYSA-N
MW273.69 g/mol
LogP4.74
Rot. Bonds1

About 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline

4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline (PubChem CID 63409285) has the molecular formula C13H11ClF3N and a molecular weight of 273.69 g/mol. Its IUPAC name is 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline.

Molecular Properties

Compound Name4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline
PubChem CID63409285
Molecular FormulaC13H11ClF3N
Molecular Weight273.69 g/mol
Exact Mass273.05
IUPAC Name4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline
SMILESCc1nc2c(F)cc(F)c(F)c2c(Cl)c1C(C)C
InChIInChI=1S/C13H11ClF3N/c1-5(2)9-6(3)18-13-8(16)4-7(15)12(17)10(13)11(9)14/h4-5H,1-3H3
InChIKeyPUGRDKOSBHPOGP-UHFFFAOYSA-N
XLogP4.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline?
The IUPAC name of 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline (CID 63409285) is 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline.
What is the SMILES notation for 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline?
The canonical SMILES for 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline is Cc1nc2c(F)cc(F)c(F)c2c(Cl)c1C(C)C.
What is the InChIKey of 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline?
The InChIKey is PUGRDKOSBHPOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N/c1-5(2)9-6(3)18-13-8(16)4-7(15)12(17)10(13)11(9)14/h4-5H,1-3H3.
What are the key properties of 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline?
4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline has a molecular weight of 273.69 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6,8-trifluoro-2-methyl-3-propan-2-ylquinoline is sourced from PubChem (CID 63409285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).